2-[(3S)-4-[(2R)-3-(2-fluorophenoxy)-2-hydroxypropyl]-3-methylpiperazin-1-yl]-N-(3-methylsulfanylphenyl)acetamide

C23H30FN3O3S — CID 10114632

IUPAC2-[(3S)-4-[(2R)-3-(2-fluorophenoxy)-2-hydroxypropyl]-3-methylpiperazin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)CN2CCN(C[C@@H](O)COc3ccccc3F)[C@@H](C)C2)c1
InChIInChI=1S/C23H30FN3O3S/c1-17-13-26(15-23(29)25-18-6-5-7-20(12-18)31-2)10-11-27(17)14-19(28)16-30-22-9-4-3-8-21(22)24/h3-9,12,17,19,28H,10-11,13-16H2,1-2H3,(H,25,29)/t17-,19+/m0/s1
InChIKeyFIJWHYKDFHHHEJ-PKOBYXMFSA-N
MW447.58 g/mol
LogP2.93
Rot. Bonds9

About 2-[(3S)-4-[(2R)-3-(2-fluorophenoxy)-2-hydroxypropyl]-3-methylpiperazin-1-yl]-N-(3-methylsulfanylphenyl)acetamide

2-[(3S)-4-[(2R)-3-(2-fluorophenoxy)-2-hydroxypropyl]-3-methylpiperazin-1-yl]-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 10114632) has the molecular formula C23H30FN3O3S and a molecular weight of 447.58 g/mol. Its IUPAC name is 2-[(3S)-4-[(2R)-3-(2-fluorophenoxy)-2-hydroxypropyl]-3-methylpiperazin-1-yl]-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[(3S)-4-[(2R)-3-(2-fluorophenoxy)-2-hydroxypropyl]-3-methylpiperazin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
PubChem CID10114632
Molecular FormulaC23H30FN3O3S
Molecular Weight447.58 g/mol
Exact Mass447.20
IUPAC Name2-[(3S)-4-[(2R)-3-(2-fluorophenoxy)-2-hydroxypropyl]-3-methylpiperazin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)CN2CCN(C[C@@H](O)COc3ccccc3F)[C@@H](C)C2)c1
InChIInChI=1S/C23H30FN3O3S/c1-17-13-26(15-23(29)25-18-6-5-7-20(12-18)31-2)10-11-27(17)14-19(28)16-30-22-9-4-3-8-21(22)24/h3-9,12,17,19,28H,10-11,13-16H2,1-2H3,(H,25,29)/t17-,19+/m0/s1
InChIKeyFIJWHYKDFHHHEJ-PKOBYXMFSA-N
XLogP2.93
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3S)-4-[(2R)-3-(2-fluorophenoxy)-2-hydroxypropyl]-3-methylpiperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 10112786
N-[(2,4-difluorophenyl)methyl]-2-[(3S)-4-[(2R)-3-(2-fluorophenoxy)-2-hydroxypropyl]-3-methylpiperazin-1-yl]acetamide
CID 69219797
2-(2-methylmorpholin-4-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 17486154
2-(4-benzoylpiperazin-1-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 9223624
N-(2,6-dimethylphenyl)-2-[(3S)-4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]-3-methylpiperazin-1-yl]acetamide
CID 20754885
(2R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-(2-fluorophenoxy)propan-2-ol
CID 27044185
2-(1,3-dioxoisoindol-2-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 2640778
2-[4-[[3-(2-fluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 71791887
1-(2-fluorophenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol;hydrochloride
CID 45126222
2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 60503003
N-(2,6-dimethoxyphenyl)-2-[4-[(2R)-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetamide
CID 169439062
N-(3-chlorophenyl)-2-[4-[(2R)-2-hydroxy-3-phenoxypropyl]piperazin-1-yl]acetamide
CID 54170268

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4-[(2R)-3-(2-fluorophenoxy)-2-hydroxypropyl]-3-methylpiperazin-1-yl]-N-(3-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-[(3S)-4-[(2R)-3-(2-fluorophenoxy)-2-hydroxypropyl]-3-methylpiperazin-1-yl]-N-(3-methylsulfanylphenyl)acetamide (CID 10114632) is 2-[(3S)-4-[(2R)-3-(2-fluorophenoxy)-2-hydroxypropyl]-3-methylpiperazin-1-yl]-N-(3-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[(3S)-4-[(2R)-3-(2-fluorophenoxy)-2-hydroxypropyl]-3-methylpiperazin-1-yl]-N-(3-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[(3S)-4-[(2R)-3-(2-fluorophenoxy)-2-hydroxypropyl]-3-methylpiperazin-1-yl]-N-(3-methylsulfanylphenyl)acetamide is CSc1cccc(NC(=O)CN2CCN(C[C@@H](O)COc3ccccc3F)[C@@H](C)C2)c1.
What is the InChIKey of 2-[(3S)-4-[(2R)-3-(2-fluorophenoxy)-2-hydroxypropyl]-3-methylpiperazin-1-yl]-N-(3-methylsulfanylphenyl)acetamide?
The InChIKey is FIJWHYKDFHHHEJ-PKOBYXMFSA-N. The full InChI is InChI=1S/C23H30FN3O3S/c1-17-13-26(15-23(29)25-18-6-5-7-20(12-18)31-2)10-11-27(17)14-19(28)16-30-22-9-4-3-8-21(22)24/h3-9,12,17,19,28H,10-11,13-16H2,1-2H3,(H,25,29)/t17-,19+/m0/s1.
What are the key properties of 2-[(3S)-4-[(2R)-3-(2-fluorophenoxy)-2-hydroxypropyl]-3-methylpiperazin-1-yl]-N-(3-methylsulfanylphenyl)acetamide?
2-[(3S)-4-[(2R)-3-(2-fluorophenoxy)-2-hydroxypropyl]-3-methylpiperazin-1-yl]-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 447.58 g/mol, XLogP of 2.93, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4-[(2R)-3-(2-fluorophenoxy)-2-hydroxypropyl]-3-methylpiperazin-1-yl]-N-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 10114632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).